4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyridine

• ChemBase编号: 535941
• 分子式: C15H13N3O
• 平均质量: 251.28322
• 单一同位素质量: 251.10586205
• SMILES: n1c(noc1CCc1ccncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CCc1ccncc1
• InChI: InChI=1S/C15H13N3O/c1-2-4-13(5-3-1)15-17-14(19-18-15)7-6-12-8-10-16-11-9-12/h1-5,8-11H,6-7H2
• InChIKey: SXBIBIXIHOIJMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyridine
• IUPAC传统名: 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyridine
• 别名: 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0774865
• LogD (pH = 7.4): 3.344353
• Log P: 3.3495686
• 摩尔折射率: 83.6919 cm^3
• 极化性: 27.93601 Å^3
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -1.71
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 4